[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate

C72H104N17O39P5S4 — CID 164700717

About [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (PubChem CID 164700717) has the molecular formula C72H104N17O39P5S4 and a molecular weight of 2114.84 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 164700717
• Molecular Formula: C72H104N17O39P5S4
• Molecular Weight: 2114.84 g/mol
• Exact Mass: 2113.42
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
• SMILES: COCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2O)[C@@H](COP(=O)(S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2C)O[C@H]1n1cc(C)c(N)nc1=O
• InChI: InChI=1S/C72H104N17O39P5S4/c1-33-21-86(68(94)79-57(33)73)65-54(110-16-12-106-8)50(44(122-65)29-116-131(102,135)125-40-20-47(85-24-36(4)62(92)82-71(85)97)119-41(40)26-114-130(101,134)124-39-19-46(118-38(39)6)84-23-35(3)61(91)81-70(84)96)126-129(99,100)113-28-43-51(55(111-17-13-107-9)67(121-43)88-25-37(5)63(93)83-72(88)98)127-133(104,137)117-30-45-52(56(112-18-14-108-10)66(123-45)87-22-34(2)58(74)80-69(87)95)128-132(103,136)115-27-42-49(90)53(109-15-11-105-7)64(120-42)89-32-78-48-59(75)76-31-77-60(48)89/h21-25,31-32,38-47,49-56,64-67,90H,11-20,26-30H2,1-10H3,(H,99,100)(H,101,134)(H,102,135)(H,103,136)(H,104,137)(H2,73,79,94)(H2,74,80,95)(H2,75,76,77)(H,81,91,96)(H,82,92,97)(H,83,93,98)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49+,50+,51+,52+,53?,54?,55?,56?,64-,65-,66-,67-,130?,131?,132?,133?/m1/s1
• InChIKey: QSGCVCJOFVQERS-RGBDOCDLSA-N
• XLogP: -1.25
• TPSA: 712.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 47
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.84
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate (CID 164700717) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is COCCOC1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)C(OCCOC)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OCCOC)[C@H]2O)[C@@H](COP(=O)(S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2C)O[C@H]1n1cc(C)c(N)nc1=O.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

The InChIKey is QSGCVCJOFVQERS-RGBDOCDLSA-N. The full InChI is InChI=1S/C72H104N17O39P5S4/c1-33-21-86(68(94)79-57(33)73)65-54(110-16-12-106-8)50(44(122-65)29-116-131(102,135)125-40-20-47(85-24-36(4)62(92)82-71(85)97)119-41(40)26-114-130(101,134)124-39-19-46(118-38(39)6)84-23-35(3)61(91)81-70(84)96)126-129(99,100)113-28-43-51(55(111-17-13-107-9)67(121-43)88-25-37(5)63(93)83-72(88)98)127-133(104,137)117-30-45-52(56(112-18-14-108-10)66(123-45)87-22-34(2)58(74)80-69(87)95)128-132(103,136)115-27-42-49(90)53(109-15-11-105-7)64(120-42)89-32-78-48-59(75)76-31-77-60(48)89/h21-25,31-32,38-47,49-56,64-67,90H,11-20,26-30H2,1-10H3,(H,99,100)(H,101,134)(H,102,135)(H,103,136)(H,104,137)(H2,73,79,94)(H2,74,80,95)(H2,75,76,77)(H,81,91,96)(H,82,92,97)(H,83,93,98)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49+,50+,51+,52+,53?,54?,55?,56?,64-,65-,66-,67-,130?,131?,132?,133?/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate has a molecular weight of 2114.84 g/mol, XLogP of -1.25, 47 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-2-[[hydroxy-[(2R,3R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 164700717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).